Author: tlinnet
Date: Wed Jul 30 12:53:02 2014
New Revision: 24826
URL: http://svn.gna.org/viewcvs/relax?rev=24826&view=rev
Log:
Removed unused plotting function.
sr #3124(https://gna.org/support/?3124): Grace graphs production for R1rho
analysis with R2_eff as function of Omega_eff.
sr #3138(https://gna.org/support/?3138): Interpolating theta through
spin-lock offset [Omega], rather than spin-lock field strength [w1].
Modified:
branches/r1rho_plotting/specific_analyses/relax_disp/data.py
Modified: branches/r1rho_plotting/specific_analyses/relax_disp/data.py
URL:
http://svn.gna.org/viewcvs/relax/branches/r1rho_plotting/specific_analyses/relax_disp/data.py?rev=24826&r1=24825&r2=24826&view=diff
==============================================================================
--- branches/r1rho_plotting/specific_analyses/relax_disp/data.py
(original)
+++ branches/r1rho_plotting/specific_analyses/relax_disp/data.py Wed
Jul 30 12:53:02 2014
@@ -1834,125 +1834,6 @@
else:
file_name = expanduser(file_name)
chmod(file_name, S_IRWXU|S_IRGRP|S_IROTH)
-
-
-def plot_disp_curves_disp(file_name_ini=None, dir=None, num_points=None,
extend_hz=None, force=None, proton_mmq_flag=None):
- """Custom 2D Grace plotting function for the dispersion curves, looping
over dispersion points.
-
- One file will be created per spin system.
-
- @keyword file_name_ini: The first part of the file_name.
- @type file_name_ini: str
- @keyword dir: The optional directory to place the file
into.
- @type dir: str
- @keyword num_points: The number of points to generate the
interpolated fitted curves with.
- @type num_points: int
- @keyword extend_hz: How far to extend the interpolated fitted
curves to (in Hz).
- @type extend_hz: float
- @param force: Boolean argument which if True causes the
files to be overwritten if it already exists.
- @type force: bool
- @keyword proton_mmq_flag: The flag specifying if proton SQ or MQ CPMG
data exists for the spin.
- @type proton_mmq_flag: bool
- """
-
- # Loop over each spin. Initialise spin counter.
- si = 0
- for spin, mol_name, res_num, res_name, spin_id in
spin_loop(full_info=True, return_id=True, skip_desel=True):
- # Skip protons for MMQ data.
- if spin.model in MODEL_LIST_MMQ and spin.isotope == '1H':
- continue
-
- # Initialise some data structures.
- data = []
- set_labels = []
- x_err_flag = False
- y_err_flag = False
- axis_labels = []
- set_colours = []
- x_axis_type_zero = []
- symbols = []
- symbol_sizes = []
- linetype = []
- linestyle = []
-
- # The unique file name.
- file_name = "%s%s.agr" % (file_name_ini, spin_id.replace('#',
'_').replace(':', '_').replace('@', '_'))
-
- # Set up the interpolated curve data structures.
- interpolated_flag = False
- if not spin.model in [MODEL_R2EFF]:
- # Interpolate through disp points.
- interpolated_flag, back_calc, cpmg_frqs_new, spin_lock_nu1_new,
chemical_shifts, spin_lock_fields_inter, offsets_inter, tilt_angles_inter,
Delta_omega_inter, w_eff_inter = interpolate_disp(spin=spin, spin_id=spin_id,
si=si, num_points=num_points, extend_hz=extend_hz)
-
- else:
- back_calc = None
- cpmg_frqs_new = None
- spin_lock_nu1_new = None
-
- # Open the file for writing.
- file_path = get_file_path(file_name, dir)
- file = open_write_file(file_name, dir, force)
-
- # Get the attached proton.
- proton = None
- if proton_mmq_flag:
- proton = return_attached_protons(spin_id)[0]
-
- # Loop over each experiment type.
- graph_index = 0
- for exp_type, ei in loop_exp(return_indices=True):
- # Update the structures.
- data.append([])
- set_labels.append([])
- set_colours.append([])
- x_axis_type_zero.append([])
- symbols.append([])
- symbol_sizes.append([])
- linetype.append([])
- linestyle.append([])
-
- # Alias the correct spin.
- current_spin = spin
- if exp_type in [EXP_TYPE_CPMG_PROTON_SQ,
EXP_TYPE_CPMG_PROTON_MQ]:
- current_spin = proton
-
- # Loop over the spectrometer frequencies and offsets.
- err, data, set_labels, set_colours, x_axis_type_zero, symbols,
symbol_sizes, linetype, linestyle, axis_labels =
return_grace_data_r2eff_as_func_of_cpmg_frq_or_r1rho_as_func_of_spin_lock_nu1(exp_type=exp_type,
ei=ei, current_spin=current_spin, back_calc=back_calc,
cpmg_frqs_new=cpmg_frqs_new, spin_lock_nu1_new=spin_lock_nu1_new,
interpolated_flag=interpolated_flag, graph_index=graph_index, data=data,
set_labels=set_labels, set_colours=set_colours,
x_axis_type_zero=x_axis_type_zero, symbols=symbols,
symbol_sizes=symbol_sizes, linetype=linetype, linestyle=linestyle,
axis_labels=axis_labels)
-
- # Increment the graph index.
- graph_index += 1
-
- # Remove all NaN values.
- for i in range(len(data)):
- for j in range(len(data[i])):
- for k in range(len(data[i][j])):
- for l in range(len(data[i][j][k])):
- if isNaN(data[i][j][k][l]):
- data[i][j][k][l] = 0.0
-
- # Write the header.
- spin_string = generate_spin_string(spin=spin, mol_name=mol_name,
res_num=res_num, res_name=res_name)
- title = "Relaxation dispersion plot for: %s"%(spin_string)
- graph_num = len(data)
- sets = []
- legend = []
- for gi in range(len(data)):
- sets.append(len(data[gi]))
- legend.append(False)
- legend[0] = True
- write_xy_header(file=file, title=title, graph_num=graph_num,
sets=sets, set_names=set_labels, set_colours=set_colours,
x_axis_type_zero=x_axis_type_zero, symbols=symbols,
symbol_sizes=symbol_sizes, linetype=linetype, linestyle=linestyle,
axis_labels=axis_labels, legend=legend,
legend_box_fill_pattern=[0]*graph_num, legend_char_size=[0.8]*graph_num)
-
- # Write the data.
- graph_type = 'xy'
- if err:
- graph_type = 'xydy'
- write_xy_data(data, file=file, graph_type=graph_type)
-
- # Close the file.
- file.close()
-
- # Add the file to the results file list.
- add_result_file(type='grace', label='Grace', file=file_path)
def plot_disp_curves_to_file(file_name_ini=None, dir=None, y_axis=None,
x_axis=None, interpolate=None, num_points=None, extend_hz=None,
extend_ppm=None, force=None, proton_mmq_flag=None):
r24826 - /branches/r1rho_plotting/specific_analyses/relax_disp/data.py